2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-4-chloro-1,3-thiazole

C12H13ClN2OS — CID 86621455

IUPAC2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-4-chloro-1,3-thiazole
SMILESClc1csc(O[C@@H]2C3=CN4CC(C3)CC2C4)n1
InChIInChI=1S/C12H13ClN2OS/c13-10-6-17-12(14-10)16-11-8-1-7-2-9(11)5-15(3-7)4-8/h4,6-7,9,11H,1-3,5H2/t7?,9?,11-/m1/s1
InChIKeyOCCNHWVCXAYOFC-LKXRVVKTSA-N
MW268.77 g/mol
LogP2.78
Rot. Bonds2

About 2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-4-chloro-1,3-thiazole

2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-4-chloro-1,3-thiazole (PubChem CID 86621455) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-4-chloro-1,3-thiazole.

Molecular Properties

Compound Name2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-4-chloro-1,3-thiazole
PubChem CID86621455
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-4-chloro-1,3-thiazole
SMILESClc1csc(O[C@@H]2C3=CN4CC(C3)CC2C4)n1
InChIInChI=1S/C12H13ClN2OS/c13-10-6-17-12(14-10)16-11-8-1-7-2-9(11)5-15(3-7)4-8/h4,6-7,9,11H,1-3,5H2/t7?,9?,11-/m1/s1
InChIKeyOCCNHWVCXAYOFC-LKXRVVKTSA-N
XLogP2.78
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-4-chloro-1,3-thiazole with MolForge

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Related Compounds

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CID 130714926
4-chloro-2-(oxan-2-ylmethoxy)-1,3-thiazole
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CID 114775902
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1-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-6-ol
CID 130542427

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-4-chloro-1,3-thiazole?
The IUPAC name of 2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-4-chloro-1,3-thiazole (CID 86621455) is 2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-4-chloro-1,3-thiazole.
What is the SMILES notation for 2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-4-chloro-1,3-thiazole?
The canonical SMILES for 2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-4-chloro-1,3-thiazole is Clc1csc(O[C@@H]2C3=CN4CC(C3)CC2C4)n1.
What is the InChIKey of 2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-4-chloro-1,3-thiazole?
The InChIKey is OCCNHWVCXAYOFC-LKXRVVKTSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c13-10-6-17-12(14-10)16-11-8-1-7-2-9(11)5-15(3-7)4-8/h4,6-7,9,11H,1-3,5H2/t7?,9?,11-/m1/s1.
What are the key properties of 2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-4-chloro-1,3-thiazole?
2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-4-chloro-1,3-thiazole has a molecular weight of 268.77 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-4-chloro-1,3-thiazole is sourced from PubChem (CID 86621455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).